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-rw-r--r--examples/chemicalFormulas.py121
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diff --git a/examples/chemicalFormulas.py b/examples/chemicalFormulas.py
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--- a/examples/chemicalFormulas.py
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-#
-# chemicalFormulas.py
-#
-# Copyright (c) 2003,2019 Paul McGuire
-#
-
-import pyparsing as pp
-
-atomicWeight = {
- "O": 15.9994,
- "H": 1.00794,
- "Na": 22.9897,
- "Cl": 35.4527,
- "C": 12.0107,
-}
-
-digits = "0123456789"
-
-# Version 1
-element = pp.Word(pp.alphas.upper(), pp.alphas.lower(), max=2).set_name("element")
-# for stricter matching, use this Regex instead
-# element = Regex("A[cglmrstu]|B[aehikr]?|C[adeflmorsu]?|D[bsy]|"
-# "E[rsu]|F[emr]?|G[ade]|H[efgos]?|I[nr]?|Kr?|L[airu]|"
-# "M[dgnot]|N[abdeiop]?|Os?|P[abdmortu]?|R[abefghnu]|"
-# "S[bcegimnr]?|T[abcehilm]|U(u[bhopqst])?|V|W|Xe|Yb?|Z[nr]")
-elementRef = pp.Group(element + pp.Opt(pp.Word(digits), default="1"))
-formula = elementRef[...]
-
-
-def sum_atomic_weights(element_list):
- return sum(atomicWeight[elem] * int(qty) for elem, qty in element_list)
-
-
-formula.runTests(
- """\
- H2O
- C6H5OH
- NaCl
- """,
- fullDump=False,
- postParse=lambda _, tokens: "Molecular weight: {}".format(
- sum_atomic_weights(tokens)
- ),
-)
-print()
-
-# Version 2 - access parsed items by results name
-elementRef = pp.Group(
- element("symbol") + pp.Opt(pp.Word(digits), default="1")("qty")
-)
-formula = elementRef[...]
-
-
-def sum_atomic_weights_by_results_name(element_list):
- return sum(atomicWeight[elem.symbol] * int(elem.qty) for elem in element_list)
-
-
-formula.runTests(
- """\
- H2O
- C6H5OH
- NaCl
- """,
- fullDump=False,
- postParse=lambda _, tokens: "Molecular weight: {}".format(
- sum_atomic_weights_by_results_name(tokens)
- ),
-)
-print()
-
-# Version 3 - convert integers during parsing process
-integer = pp.Word(digits).add_parse_action(lambda t: int(t[0])).set_name("integer")
-elementRef = pp.Group(element("symbol") + pp.Opt(integer, default=1)("qty"))
-formula = elementRef[...].set_name("chemical_formula")
-
-
-def sum_atomic_weights_by_results_name_with_converted_ints(element_list):
- return sum(atomicWeight[elem.symbol] * int(elem.qty) for elem in element_list)
-
-
-formula.runTests(
- """\
- H2O
- C6H5OH
- NaCl
- """,
- fullDump=False,
- postParse=lambda _, tokens: "Molecular weight: {}".format(
- sum_atomic_weights_by_results_name_with_converted_ints(tokens)
- ),
-)
-print()
-
-# Version 4 - parse and convert integers as subscript digits
-subscript_digits = "₀₁₂₃₄₅₆₇₈₉"
-subscript_int_map = {e[1]: e[0] for e in enumerate(subscript_digits)}
-
-
-def cvt_subscript_int(s):
- ret = 0
- for c in s[0]:
- ret = ret * 10 + subscript_int_map[c]
- return ret
-
-
-subscript_int = pp.Word(subscript_digits).add_parse_action(cvt_subscript_int).set_name("subscript")
-
-elementRef = pp.Group(element("symbol") + pp.Opt(subscript_int, default=1)("qty"))
-formula = elementRef[1, ...].set_name("chemical_formula")
-formula.runTests(
- """\
- H₂O
- C₆H₅OH
- NaCl
- """,
- fullDump=False,
- postParse=lambda _, tokens: "Molecular weight: {}".format(
- sum_atomic_weights_by_results_name_with_converted_ints(tokens)
- ),
-)
-print()